benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate

C17H19NO2S — CID 106483766

IUPACbenzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate
SMILESCC(CSc1ccccc1N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13(12-21-16-10-6-5-9-15(16)18)17(19)20-11-14-7-3-2-4-8-14/h2-10,13H,11-12,18H2,1H3
InChIKeyHOXSWTIXHXPZAI-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.74
Rot. Bonds6

About benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate

benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate (PubChem CID 106483766) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate
PubChem CID106483766
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namebenzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate
SMILESCC(CSc1ccccc1N)C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13(12-21-16-10-6-5-9-15(16)18)17(19)20-11-14-7-3-2-4-8-14/h2-10,13H,11-12,18H2,1H3
InChIKeyHOXSWTIXHXPZAI-UHFFFAOYSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
Methyl 4-{[(2-aminophenyl)sulfanyl]methyl}benzoate
CID 2741537
Methyl 3-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304147
Methyl 4-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304285
Ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58326448
benzyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 692404
Ethyl 2-(2-aminophenyl)sulfanyl-5-methylbenzoate
CID 164666443
Methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
CID 3291774
2-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]aniline
CID 3654929
(4-Methylsulfanylphenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 24345007
1-(2-Amino-4-fluorophenyl)sulfanyl-3-phenylmethoxypropan-2-ol
CID 64113883
Methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566221

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate (CID 106483766) is benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate is CC(CSc1ccccc1N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is HOXSWTIXHXPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13(12-21-16-10-6-5-9-15(16)18)17(19)20-11-14-7-3-2-4-8-14/h2-10,13H,11-12,18H2,1H3.
What are the key properties of benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate?
benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 301.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-aminophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 106483766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).